Glycoside
GD147318
Name:
6-{[(2-{[3-(benzoyloxy)-6-[(benzoyloxy)methyl]-4,5-dihydroxyoxan-2-yl]oxy}-5-hydroxyphenyl)methoxy]carbonyl}-5,6-dihydroxy-2-oxocyclohex-3-en-1-yl 4-hydroxybenzoateFormula:
C41H36O17Smiles:
O=C(OCC1OC(Oc2ccc(O)cc2COC(=O)C2(O)C(O)C=CC(=O)C2OC(=O)c2ccc(O)cc2)C(OC(=O)c2ccccc2)C(O)C1O)c1ccccc1Aglycone:
COC(=O)c1ccccc1.O=C(O)c1ccccc1.O=C(OC1C(=O)C=CC(O)C1(O)C(=O)OCc1cc(O)ccc1O)c1ccc(O)cc1Sugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 17 | RingCount: | 6 |
| HBD: | 6 | FractionCSP3: | 0.24 |
| AlogP: | 1.51 | Num_rotatable_bonds: | 12 |
| MolWt: | 800.72 | Num_heavy_atoms: | 58 |
| TPSA: | 262.11 | NumAromaticRings: | 4 |
Unique Aglycone
AD00002
Formula: C7H6O2
Smiles:
O=C(O)c1ccccc1| HBA: | 2 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.0 |
| AlogP: | 1.38 | Num_rotatable_bonds: | 1 |
| MolWt: | 122.12 | Num_heavy_atoms: | 9 |
| TPSA: | 37.3 | NumAromaticRings: | 1 |
AD00480
Formula: C8H8O2
Smiles:
COC(=O)c1ccccc1| HBA: | 2 | RingCount: | 1 |
| HBD: | 0 | FractionCSP3: | 0.12 |
| AlogP: | 1.47 | Num_rotatable_bonds: | 1 |
| MolWt: | 136.15 | Num_heavy_atoms: | 10 |
| TPSA: | 26.3 | NumAromaticRings: | 1 |
AD59004
Formula: C21H18O10
Smiles:
O=C(OC1C(=O)C=CC(O)C1(O)C(=O)OCc1cc(O)ccc1O)c1ccc(O)cc1| HBA: | 10 | RingCount: | 3 |
| HBD: | 5 | FractionCSP3: | 0.19 |
| AlogP: | 0.3 | Num_rotatable_bonds: | 5 |
| MolWt: | 430.37 | Num_heavy_atoms: | 31 |
| TPSA: | 170.82 | NumAromaticRings: | 2 |
